REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3plw_1_A DATA FIRST_RESID 77 DATA SEQUENCE GRTPTAEERR IANALGALPC IACYMHGVIS NEVSLHHIAG RTAPGCHKKQ DATA SEQUENCE LPLCRWHHQH AAPAEVREKY PWLVPVHADG VVGGKKEFTL LNKSEMELLA DATA SEQUENCE DAYEMANIMH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 77 G HA2 0.000 nan 3.960 nan 0.000 0.244 77 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 77 G C 0.000 174.928 174.900 0.046 0.000 0.946 77 G CA 0.000 45.105 45.100 0.007 0.000 0.502 78 R N 0.580 121.136 120.500 0.093 0.000 2.389 78 R HA 0.492 4.831 4.340 -0.002 0.000 0.295 78 R C 0.864 177.262 176.300 0.164 0.000 1.075 78 R CA 0.383 56.552 56.100 0.114 0.000 1.005 78 R CB 0.531 30.893 30.300 0.102 0.000 0.987 78 R HN 0.772 nan 8.270 nan 0.000 0.452 79 T N 3.565 118.158 114.554 0.066 0.000 2.940 79 T HA 0.210 4.558 4.350 -0.002 0.000 0.309 79 T C -2.000 172.710 174.700 0.017 0.000 1.056 79 T CA -1.320 60.783 62.100 0.005 0.000 1.137 79 T CB 0.822 69.686 68.868 -0.008 0.000 0.976 79 T HN 0.465 nan 8.240 nan 0.000 0.547 80 P HA 0.189 nan 4.420 nan 0.000 0.271 80 P C 0.505 177.819 177.300 0.023 0.000 1.218 80 P CA -0.349 62.735 63.100 -0.027 0.000 0.780 80 P CB 0.390 31.973 31.700 -0.196 0.000 0.901 81 T N -1.368 113.225 114.554 0.065 0.000 2.766 81 T HA 0.306 4.654 4.350 -0.002 0.000 0.295 81 T C 1.558 176.270 174.700 0.019 0.000 1.024 81 T CA 0.033 62.155 62.100 0.037 0.000 1.018 81 T CB 0.227 69.120 68.868 0.042 0.000 1.002 81 T HN 0.390 nan 8.240 nan 0.000 0.532 82 A N 0.282 123.109 122.820 0.010 0.000 1.902 82 A HA -0.071 4.247 4.320 -0.002 0.000 0.217 82 A C 2.285 179.871 177.584 0.004 0.000 1.181 82 A CA 1.968 54.007 52.037 0.003 0.000 0.623 82 A CB -1.188 17.812 19.000 -0.000 0.000 0.818 82 A HN 0.975 nan 8.150 nan 0.000 0.443 83 E N 0.424 120.628 120.200 0.008 0.000 2.077 83 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 83 E C 1.840 178.448 176.600 0.013 0.000 0.989 83 E CA 1.823 58.225 56.400 0.004 0.000 0.800 83 E CB -0.360 29.341 29.700 0.002 0.000 0.746 83 E HN 0.705 nan 8.360 nan 0.000 0.452 84 E N -0.144 120.077 120.200 0.036 0.000 2.077 84 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 84 E C 2.293 178.916 176.600 0.039 0.000 0.989 84 E CA 0.911 57.350 56.400 0.066 0.000 0.800 84 E CB -0.085 29.696 29.700 0.135 0.000 0.746 84 E HN 0.195 nan 8.360 nan 0.000 0.452 85 R N 0.437 120.944 120.500 0.011 0.000 2.081 85 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 85 R C 2.470 178.767 176.300 -0.006 0.000 1.131 85 R CA 0.985 57.080 56.100 -0.008 0.000 0.960 85 R CB -0.283 30.006 30.300 -0.018 0.000 0.856 85 R HN 0.094 nan 8.270 nan 0.000 0.436 86 R N 1.090 121.587 120.500 -0.005 0.000 2.073 86 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 86 R C 2.205 178.499 176.300 -0.010 0.000 1.134 86 R CA 1.483 57.577 56.100 -0.010 0.000 0.952 86 R CB -0.218 30.074 30.300 -0.014 0.000 0.850 86 R HN 0.168 nan 8.270 nan 0.000 0.433 87 I N 0.595 121.161 120.570 -0.007 0.000 2.202 87 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 87 I C 2.620 178.750 176.117 0.021 0.000 1.091 87 I CA 1.154 62.453 61.300 -0.003 0.000 1.368 87 I CB -0.429 37.565 38.000 -0.009 0.000 1.058 87 I HN 0.298 nan 8.210 nan 0.000 0.410 88 A N 1.079 123.912 122.820 0.022 0.000 1.908 88 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 88 A C 2.019 179.599 177.584 -0.007 0.000 1.181 88 A CA 2.169 54.211 52.037 0.007 0.000 0.627 88 A CB -0.741 18.259 19.000 -0.001 0.000 0.818 88 A HN 0.402 nan 8.150 nan 0.000 0.445 89 N N 0.322 119.017 118.700 -0.008 0.000 2.166 89 N HA -0.060 4.679 4.740 -0.002 0.000 0.186 89 N C 1.807 177.311 175.510 -0.010 0.000 1.019 89 N CA 1.542 54.585 53.050 -0.011 0.000 0.856 89 N CB -0.524 37.956 38.487 -0.012 0.000 0.993 89 N HN 0.474 nan 8.380 nan 0.000 0.426 90 A N 0.737 123.553 122.820 -0.007 0.000 1.902 90 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 90 A C 2.259 179.839 177.584 -0.007 0.000 1.181 90 A CA 0.939 52.972 52.037 -0.008 0.000 0.623 90 A CB -0.746 18.249 19.000 -0.008 0.000 0.818 90 A HN 0.227 nan 8.150 nan 0.000 0.443 91 L N -0.691 120.534 121.223 0.003 0.000 2.083 91 L HA -0.110 4.228 4.340 -0.002 0.000 0.209 91 L C 2.677 179.530 176.870 -0.028 0.000 1.083 91 L CA 1.063 55.898 54.840 -0.009 0.000 0.752 91 L CB -0.629 41.431 42.059 0.000 0.000 0.899 91 L HN 0.486 nan 8.230 nan 0.000 0.433 92 G N -0.844 107.941 108.800 -0.024 0.000 2.598 92 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.215 92 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.215 92 G C 1.480 176.369 174.900 -0.018 0.000 1.131 92 G CA 0.591 45.676 45.100 -0.025 0.000 0.785 92 G HN 0.440 nan 8.290 nan 0.000 0.539 93 A N -0.240 122.569 122.820 -0.018 0.000 2.251 93 A HA 0.548 4.867 4.320 -0.002 0.000 0.209 93 A C 0.932 178.504 177.584 -0.021 0.000 1.187 93 A CA -0.202 51.826 52.037 -0.015 0.000 0.823 93 A CB -0.015 18.977 19.000 -0.014 0.000 0.846 93 A HN 0.298 nan 8.150 nan 0.000 0.486 94 L N 1.071 122.274 121.223 -0.033 0.000 2.399 94 L HA 0.334 4.673 4.340 -0.002 0.000 0.265 94 L C -1.892 174.961 176.870 -0.028 0.000 1.089 94 L CA -2.235 52.573 54.840 -0.052 0.000 0.802 94 L CB 0.911 42.917 42.059 -0.089 0.000 1.180 94 L HN 0.098 nan 8.230 nan 0.000 0.454 95 P HA -0.012 nan 4.420 nan 0.000 0.275 95 P C -0.576 176.746 177.300 0.037 0.000 1.266 95 P CA -0.694 62.427 63.100 0.035 0.000 0.793 95 P CB 0.657 32.411 31.700 0.092 0.000 1.074 96 C N 1.623 120.980 119.300 0.096 0.000 2.592 96 C HA 0.021 4.480 4.460 -0.002 0.000 0.408 96 C C 2.134 177.178 174.990 0.089 0.000 1.436 96 C CA -0.177 58.908 59.018 0.112 0.000 1.595 96 C CB -2.265 25.603 27.740 0.214 0.000 2.487 96 C HN 0.528 nan 8.230 nan 0.000 0.610 97 I N 5.912 126.494 120.570 0.019 0.000 2.617 97 I HA 0.070 4.239 4.170 -0.002 0.000 0.256 97 I C 2.147 178.255 176.117 -0.016 0.000 1.167 97 I CA 1.966 63.255 61.300 -0.018 0.000 1.469 97 I CB -0.231 37.724 38.000 -0.074 0.000 1.098 97 I HN 0.831 nan 8.210 nan 0.000 0.436 98 A N -0.779 121.993 122.820 -0.080 0.000 1.874 98 A HA -0.176 4.143 4.320 -0.002 0.000 0.214 98 A C 2.421 179.940 177.584 -0.109 0.000 1.189 98 A CA 1.524 53.403 52.037 -0.264 0.000 0.615 98 A CB -1.445 17.098 19.000 -0.762 0.000 0.830 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 C N -2.031 117.323 119.300 0.091 0.000 2.413 99 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 99 C C 2.471 177.472 174.990 0.017 0.000 1.265 99 C CA 1.143 60.279 59.018 0.196 0.000 1.752 99 C CB -1.628 26.316 27.740 0.340 0.000 1.998 99 C HN 0.696 nan 8.230 nan 0.000 0.489 100 Y N 2.151 122.409 120.300 -0.071 0.000 2.207 100 Y HA -0.263 4.286 4.550 -0.002 0.000 0.287 100 Y C 2.506 178.296 175.900 -0.184 0.000 1.156 100 Y CA 2.204 60.246 58.100 -0.097 0.000 1.182 100 Y CB -0.437 37.979 38.460 -0.073 0.000 0.979 100 Y HN 0.468 nan 8.280 nan 0.000 0.521 101 M N -1.776 117.731 119.600 -0.154 0.000 2.460 101 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 101 M C 0.535 176.455 176.300 -0.633 0.000 1.071 101 M CA 1.888 56.964 55.300 -0.373 0.000 1.096 101 M CB -0.611 31.733 32.600 -0.427 0.000 1.408 101 M HN 0.201 nan 8.290 nan 0.000 0.463 102 H N 0.428 119.208 119.070 -0.483 0.000 2.529 102 H HA 0.401 4.956 4.556 -0.002 0.000 0.277 102 H C 1.234 176.333 175.328 -0.381 0.000 1.004 102 H CA 0.468 56.143 56.048 -0.621 0.000 1.167 102 H CB 0.415 29.315 29.762 -1.438 0.000 1.445 102 H HN 0.687 nan 8.280 nan 0.000 0.554 103 G N 0.492 109.123 108.800 -0.282 0.000 2.159 103 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.256 103 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.256 103 G C -0.069 174.741 174.900 -0.150 0.000 0.977 103 G CA 0.332 45.291 45.100 -0.236 0.000 0.652 103 G HN 0.240 nan 8.290 nan 0.000 0.531 104 V N 2.240 122.092 119.914 -0.102 0.000 2.435 104 V HA 0.574 4.693 4.120 -0.002 0.000 0.290 104 V C 0.395 176.516 176.094 0.044 0.000 1.030 104 V CA -1.014 61.297 62.300 0.020 0.000 0.881 104 V CB 1.767 33.672 31.823 0.138 0.000 0.983 104 V HN 0.220 nan 8.190 nan 0.000 0.445 105 I N 3.837 124.446 120.570 0.066 0.000 2.306 105 I HA 0.316 4.485 4.170 -0.002 0.000 0.288 105 I C 0.350 176.536 176.117 0.115 0.000 1.036 105 I CA 0.313 61.681 61.300 0.113 0.000 1.221 105 I CB 0.970 39.028 38.000 0.096 0.000 1.385 105 I HN 0.565 nan 8.210 nan 0.000 0.472 106 S N 5.773 121.558 115.700 0.143 0.000 2.601 106 S HA 0.259 4.728 4.470 -0.002 0.000 0.312 106 S C 0.853 175.518 174.600 0.108 0.000 1.107 106 S CA -0.666 57.614 58.200 0.133 0.000 1.129 106 S CB 0.064 63.377 63.200 0.188 0.000 0.982 106 S HN 0.665 nan 8.310 nan 0.000 0.469 107 N N 3.320 122.067 118.700 0.078 0.000 2.280 107 N HA 0.035 4.774 4.740 -0.002 0.000 0.192 107 N C -0.046 175.487 175.510 0.038 0.000 1.109 107 N CA -0.109 52.975 53.050 0.057 0.000 0.855 107 N CB 0.255 38.772 38.487 0.050 0.000 0.974 107 N HN 0.518 nan 8.380 nan 0.000 0.482 108 E N 1.674 121.895 120.200 0.035 0.000 1.993 108 E HA 0.210 4.559 4.350 -0.002 0.000 0.271 108 E C -0.760 175.851 176.600 0.017 0.000 1.008 108 E CA -0.393 56.014 56.400 0.013 0.000 0.814 108 E CB 0.804 30.498 29.700 -0.010 0.000 1.098 108 E HN 0.220 nan 8.360 nan 0.000 0.407 109 V N 1.007 120.934 119.914 0.020 0.000 3.074 109 V HA 0.813 4.932 4.120 -0.002 0.000 0.314 109 V C -0.269 175.839 176.094 0.024 0.000 1.117 109 V CA -0.819 61.499 62.300 0.029 0.000 1.014 109 V CB 1.850 33.688 31.823 0.025 0.000 1.057 109 V HN 0.520 nan 8.190 nan 0.000 0.438 110 S N 1.720 117.439 115.700 0.031 0.000 2.634 110 S HA 0.795 5.264 4.470 -0.002 0.000 0.296 110 S C -0.776 173.793 174.600 -0.051 0.000 1.104 110 S CA -0.960 57.259 58.200 0.031 0.000 0.920 110 S CB 1.604 64.884 63.200 0.133 0.000 1.111 110 S HN 0.896 nan 8.310 nan 0.000 0.493 111 L N 2.105 123.296 121.223 -0.053 0.000 2.326 111 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 111 L C -0.221 176.548 176.870 -0.167 0.000 1.092 111 L CA -0.559 54.207 54.840 -0.124 0.000 0.810 111 L CB 0.733 42.717 42.059 -0.126 0.000 1.153 111 L HN 0.877 nan 8.230 nan 0.000 0.439 112 H N 1.616 120.472 119.070 -0.356 0.000 2.511 112 H HA 0.336 4.890 4.556 -0.002 0.000 0.328 112 H C -0.899 174.343 175.328 -0.144 0.000 1.044 112 H CA -0.617 55.261 56.048 -0.282 0.000 1.212 112 H CB 0.659 30.134 29.762 -0.479 0.000 1.428 112 H HN 0.473 nan 8.280 nan 0.000 0.483 113 H N 5.062 123.874 119.070 -0.430 0.000 2.819 113 H HA 0.120 4.675 4.556 -0.002 0.000 0.303 113 H C 1.007 175.934 175.328 -0.668 0.000 1.058 113 H CA 0.315 56.133 56.048 -0.382 0.000 1.471 113 H CB 0.773 30.450 29.762 -0.141 0.000 1.480 113 H HN 0.697 nan 8.280 nan 0.000 0.517 114 I N 1.841 122.228 120.570 -0.305 0.000 2.480 114 I HA 0.004 4.173 4.170 -0.002 0.000 0.251 114 I C 1.394 177.471 176.117 -0.067 0.000 1.124 114 I CA 0.828 62.019 61.300 -0.182 0.000 1.444 114 I CB 0.307 38.257 38.000 -0.083 0.000 1.098 114 I HN 0.594 nan 8.210 nan 0.000 0.428 115 A N 0.838 123.636 122.820 -0.038 0.000 2.795 115 A HA 0.627 4.946 4.320 -0.002 0.000 0.282 115 A C 0.613 178.173 177.584 -0.040 0.000 0.964 115 A CA 0.096 52.118 52.037 -0.025 0.000 1.045 115 A CB -0.529 18.459 19.000 -0.020 0.000 1.174 115 A HN 0.438 nan 8.150 nan 0.000 0.493 116 G N 0.338 109.111 108.800 -0.044 0.000 2.741 116 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.222 116 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.222 116 G C 0.125 174.889 174.900 -0.227 0.000 1.364 116 G CA -0.029 45.011 45.100 -0.102 0.000 0.866 116 G HN 0.609 nan 8.290 nan 0.000 0.555 117 R N -0.495 119.846 120.500 -0.265 0.000 2.535 117 R HA 0.309 4.648 4.340 -0.002 0.000 0.323 117 R C 1.895 178.068 176.300 -0.211 0.000 0.979 117 R CA 0.885 56.776 56.100 -0.349 0.000 1.120 117 R CB 0.616 30.735 30.300 -0.301 0.000 1.306 117 R HN 0.757 nan 8.270 nan 0.000 0.540 118 T N -3.643 110.811 114.554 -0.166 0.000 3.028 118 T HA 0.330 4.679 4.350 -0.002 0.000 0.250 118 T C 0.987 175.636 174.700 -0.085 0.000 0.979 118 T CA 0.078 62.123 62.100 -0.090 0.000 1.004 118 T CB 0.244 69.081 68.868 -0.052 0.000 1.120 118 T HN 0.071 nan 8.240 nan 0.000 0.482 119 A N 3.435 126.198 122.820 -0.094 0.000 2.425 119 A HA 0.579 4.898 4.320 -0.002 0.000 0.242 119 A C -2.442 175.103 177.584 -0.065 0.000 1.077 119 A CA -1.206 50.793 52.037 -0.062 0.000 0.781 119 A CB -0.512 18.458 19.000 -0.051 0.000 1.020 119 A HN 0.304 nan 8.150 nan 0.000 0.494 120 P HA 0.234 nan 4.420 nan 0.000 0.265 120 P C 0.969 178.257 177.300 -0.020 0.000 1.193 120 P CA 1.703 64.793 63.100 -0.017 0.000 0.765 120 P CB 0.507 32.205 31.700 -0.004 0.000 0.823 121 G N 2.244 111.039 108.800 -0.008 0.000 2.184 121 G HA2 -0.399 3.559 3.960 -0.002 0.000 0.264 121 G HA3 -0.399 3.559 3.960 -0.002 0.000 0.264 121 G C 1.157 176.048 174.900 -0.015 0.000 0.975 121 G CA 0.354 45.459 45.100 0.008 0.000 0.642 121 G HN 0.712 nan 8.290 nan 0.000 0.536 122 C N -1.488 117.747 119.300 -0.107 0.000 2.422 122 C HA 0.039 4.497 4.460 -0.002 0.000 0.279 122 C C 2.150 177.084 174.990 -0.093 0.000 1.305 122 C CA 1.528 60.458 59.018 -0.147 0.000 1.757 122 C CB -1.244 26.341 27.740 -0.258 0.000 1.962 122 C HN 0.566 nan 8.230 nan 0.000 0.499 123 H N 1.373 120.513 119.070 0.116 0.000 2.555 123 H HA 0.075 4.629 4.556 -0.002 0.000 0.269 123 H C 1.790 177.144 175.328 0.042 0.000 0.988 123 H CA 0.933 57.047 56.048 0.110 0.000 1.178 123 H CB -0.212 29.619 29.762 0.115 0.000 1.373 123 H HN 0.709 nan 8.280 nan 0.000 0.588 124 K N 0.961 121.440 120.400 0.133 0.000 2.418 124 K HA 0.024 4.343 4.320 -0.002 0.000 0.195 124 K C 0.494 177.187 176.600 0.154 0.000 1.035 124 K CA 0.465 56.832 56.287 0.134 0.000 1.003 124 K CB 0.361 32.929 32.500 0.114 0.000 0.793 124 K HN 0.093 nan 8.250 nan 0.000 0.494 125 K N 2.178 122.620 120.400 0.070 0.000 2.457 125 K HA 0.182 4.501 4.320 -0.002 0.000 0.226 125 K C -0.689 175.863 176.600 -0.078 0.000 1.114 125 K CA -0.068 56.224 56.287 0.008 0.000 1.089 125 K CB 0.718 33.223 32.500 0.008 0.000 1.739 125 K HN 0.065 nan 8.250 nan 0.000 0.473 126 Q N 1.561 121.296 119.800 -0.108 0.000 2.397 126 Q HA 0.486 4.825 4.340 -0.002 0.000 0.275 126 Q C -0.904 175.012 176.000 -0.140 0.000 1.090 126 Q CA -0.929 54.762 55.803 -0.187 0.000 0.809 126 Q CB 2.564 31.147 28.738 -0.259 0.000 1.362 126 Q HN 0.260 nan 8.270 nan 0.000 0.431 127 L N 2.662 123.822 121.223 -0.104 0.000 2.329 127 L HA 0.546 4.885 4.340 -0.002 0.000 0.279 127 L C -2.294 174.529 176.870 -0.079 0.000 1.014 127 L CA -2.267 52.532 54.840 -0.070 0.000 0.814 127 L CB 1.570 43.630 42.059 0.003 0.000 1.257 127 L HN 0.324 nan 8.230 nan 0.000 0.424 128 P HA 0.304 nan 4.420 nan 0.000 0.281 128 P C -1.161 176.127 177.300 -0.020 0.000 1.286 128 P CA -0.011 63.058 63.100 -0.052 0.000 0.772 128 P CB 0.878 32.552 31.700 -0.043 0.000 0.862 129 L N 3.719 124.928 121.223 -0.022 0.000 2.401 129 L HA 0.454 4.792 4.340 -0.002 0.000 0.266 129 L C 1.065 178.011 176.870 0.127 0.000 0.991 129 L CA -1.115 53.766 54.840 0.067 0.000 0.818 129 L CB 2.054 44.128 42.059 0.024 0.000 1.321 129 L HN 0.469 nan 8.230 nan 0.000 0.413 130 C N 0.668 120.102 119.300 0.224 0.000 2.705 130 C HA 0.212 4.670 4.460 -0.002 0.000 0.348 130 C C 2.071 177.150 174.990 0.149 0.000 1.386 130 C CA -0.479 58.643 59.018 0.173 0.000 2.361 130 C CB 0.339 28.217 27.740 0.231 0.000 2.486 130 C HN 1.074 nan 8.230 nan 0.000 0.728 131 R N -0.027 120.435 120.500 -0.064 0.000 2.120 131 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 131 R C 1.570 177.872 176.300 0.004 0.000 1.123 131 R CA 2.107 58.122 56.100 -0.142 0.000 0.975 131 R CB -0.541 29.393 30.300 -0.610 0.000 0.866 131 R HN 0.906 nan 8.270 nan 0.000 0.446 132 W N 0.044 121.413 121.300 0.114 0.000 2.658 132 W HA 0.090 4.749 4.660 -0.001 0.000 0.263 132 W C 1.573 178.127 176.519 0.059 0.000 1.274 132 W CA 0.190 57.565 57.345 0.049 0.000 1.343 132 W CB 0.027 29.432 29.460 -0.091 0.000 1.106 132 W HN 0.253 nan 8.180 nan 0.000 0.615 133 H N -3.084 116.235 119.070 0.414 0.000 2.592 133 H HA 0.052 4.607 4.556 -0.002 0.000 0.265 133 H C 1.732 177.223 175.328 0.272 0.000 0.955 133 H CA 0.843 57.132 56.048 0.402 0.000 1.175 133 H CB 0.324 30.350 29.762 0.441 0.000 1.433 133 H HN 0.262 nan 8.280 nan 0.000 0.537 134 H N -0.306 118.896 119.070 0.221 0.000 2.315 134 H HA 0.112 4.667 4.556 -0.001 0.000 0.318 134 H C 1.117 176.531 175.328 0.144 0.000 1.068 134 H CA 0.605 56.712 56.048 0.097 0.000 1.465 134 H CB 0.855 30.697 29.762 0.132 0.000 1.475 134 H HN 0.239 nan 8.280 nan 0.000 0.597 135 Q N -0.654 119.205 119.800 0.099 0.000 2.179 135 Q HA 0.108 4.447 4.340 -0.002 0.000 0.244 135 Q C -0.537 175.382 176.000 -0.134 0.000 0.808 135 Q CA -0.116 55.625 55.803 -0.104 0.000 0.955 135 Q CB 1.446 29.973 28.738 -0.353 0.000 1.141 135 Q HN 0.422 nan 8.270 nan 0.000 0.485 136 H N 0.136 119.256 119.070 0.084 0.000 2.459 136 H HA 0.540 5.094 4.556 -0.002 0.000 0.332 136 H C -0.772 174.758 175.328 0.337 0.000 1.094 136 H CA -0.454 55.681 56.048 0.145 0.000 1.224 136 H CB 1.569 31.324 29.762 -0.012 0.000 1.449 136 H HN 0.141 nan 8.280 nan 0.000 0.484 137 A N 2.703 125.742 122.820 0.366 0.000 2.309 137 A HA 0.614 4.933 4.320 -0.002 0.000 0.290 137 A C 0.442 178.182 177.584 0.259 0.000 1.206 137 A CA -0.303 51.894 52.037 0.266 0.000 0.850 137 A CB -0.213 18.864 19.000 0.128 0.000 1.118 137 A HN 0.861 nan 8.150 nan 0.000 0.523 138 A N 4.527 127.323 122.820 -0.039 0.000 2.406 138 A HA 0.579 4.898 4.320 -0.002 0.000 0.243 138 A C -2.246 175.151 177.584 -0.311 0.000 1.082 138 A CA -1.117 50.530 52.037 -0.651 0.000 0.786 138 A CB -0.587 17.700 19.000 -1.188 0.000 1.029 138 A HN 0.635 nan 8.150 nan 0.000 0.495 139 P HA 0.136 nan 4.420 nan 0.000 0.267 139 P C 0.748 177.944 177.300 -0.174 0.000 1.200 139 P CA 0.773 63.775 63.100 -0.163 0.000 0.772 139 P CB 0.602 32.218 31.700 -0.140 0.000 0.855 140 A N 3.481 126.231 122.820 -0.117 0.000 1.940 140 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 140 A C 1.832 179.334 177.584 -0.136 0.000 1.176 140 A CA 2.104 54.072 52.037 -0.115 0.000 0.631 140 A CB -1.115 17.838 19.000 -0.078 0.000 0.814 140 A HN 0.689 nan 8.150 nan 0.000 0.446 141 E N -0.207 119.917 120.200 -0.127 0.000 2.153 141 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 141 E C 1.519 178.014 176.600 -0.174 0.000 0.988 141 E CA 1.384 57.705 56.400 -0.131 0.000 0.811 141 E CB -0.807 28.831 29.700 -0.102 0.000 0.746 141 E HN 0.283 nan 8.360 nan 0.000 0.466 142 V N 0.903 120.699 119.914 -0.197 0.000 2.379 142 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 142 V C 2.351 178.291 176.094 -0.257 0.000 1.044 142 V CA 1.901 64.071 62.300 -0.218 0.000 1.036 142 V CB -0.490 31.163 31.823 -0.283 0.000 0.664 142 V HN 0.199 nan 8.190 nan 0.000 0.453 143 R N -0.140 120.195 120.500 -0.275 0.000 2.193 143 R HA -0.179 4.160 4.340 -0.002 0.000 0.229 143 R C 2.285 178.418 176.300 -0.278 0.000 1.110 143 R CA 1.314 57.240 56.100 -0.291 0.000 0.988 143 R CB -0.210 29.948 30.300 -0.236 0.000 0.871 143 R HN 0.635 nan 8.270 nan 0.000 0.458 144 E N 1.190 121.246 120.200 -0.239 0.000 2.110 144 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 144 E C 1.873 178.296 176.600 -0.294 0.000 0.988 144 E CA 1.301 57.571 56.400 -0.218 0.000 0.804 144 E CB 0.157 29.754 29.700 -0.171 0.000 0.745 144 E HN 0.157 nan 8.360 nan 0.000 0.458 145 K N -0.776 119.365 120.400 -0.433 0.000 2.137 145 K HA -0.071 4.247 4.320 -0.002 0.000 0.202 145 K C -0.198 175.888 176.600 -0.856 0.000 1.052 145 K CA 0.679 56.564 56.287 -0.669 0.000 0.961 145 K CB 0.254 32.207 32.500 -0.911 0.000 0.741 145 K HN 0.091 nan 8.250 nan 0.000 0.452 146 Y N 0.487 120.493 120.300 -0.491 0.000 2.837 146 Y HA 0.293 4.842 4.550 -0.002 0.000 0.356 146 Y C -2.132 173.120 175.900 -1.081 0.000 1.035 146 Y CA -2.763 54.735 58.100 -1.003 0.000 1.165 146 Y CB 1.317 39.043 38.460 -1.225 0.000 1.147 146 Y HN 0.100 nan 8.280 nan 0.000 0.628 147 P HA -0.135 nan 4.420 nan 0.000 0.223 147 P C 1.263 178.409 177.300 -0.256 0.000 1.151 147 P CA 1.327 64.228 63.100 -0.332 0.000 0.787 147 P CB 0.022 31.639 31.700 -0.137 0.000 0.788 148 W N -1.082 120.146 121.300 -0.120 0.000 3.077 148 W HA 0.175 4.834 4.660 -0.002 0.000 0.245 148 W C 0.089 176.578 176.519 -0.051 0.000 1.316 148 W CA -0.438 56.823 57.345 -0.140 0.000 1.537 148 W CB -1.136 28.043 29.460 -0.468 0.000 1.131 148 W HN -0.138 nan 8.180 nan 0.000 0.695 149 L N 3.356 124.338 121.223 -0.401 0.000 2.399 149 L HA 0.247 4.586 4.340 -0.002 0.000 0.257 149 L C -0.077 176.668 176.870 -0.209 0.000 1.236 149 L CA -0.388 54.179 54.840 -0.455 0.000 1.144 149 L CB -0.373 41.238 42.059 -0.746 0.000 1.379 149 L HN -0.024 nan 8.230 nan 0.000 0.414 150 V N 1.774 121.713 119.914 0.043 0.000 2.823 150 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 150 V C -2.690 173.625 176.094 0.369 0.000 1.072 150 V CA -2.012 60.390 62.300 0.170 0.000 0.937 150 V CB 1.833 33.760 31.823 0.173 0.000 1.013 150 V HN 0.374 nan 8.190 nan 0.000 0.430 151 P HA 0.223 nan 4.420 nan 0.000 0.285 151 P C 0.649 178.030 177.300 0.134 0.000 1.259 151 P CA -0.091 63.163 63.100 0.256 0.000 0.794 151 P CB 2.232 34.046 31.700 0.189 0.000 0.940 152 V N 3.262 123.085 119.914 -0.152 0.000 2.626 152 V HA -0.109 4.010 4.120 -0.002 0.000 0.252 152 V C 0.789 176.633 176.094 -0.417 0.000 1.067 152 V CA 1.488 63.442 62.300 -0.578 0.000 1.081 152 V CB -1.019 29.968 31.823 -1.394 0.000 0.686 152 V HN 0.510 nan 8.190 nan 0.000 0.468 153 H N 0.980 119.987 119.070 -0.106 0.000 2.652 153 H HA 0.530 5.086 4.556 -0.000 0.000 0.298 153 H C 0.495 175.807 175.328 -0.027 0.000 1.076 153 H CA 0.019 56.033 56.048 -0.056 0.000 1.360 153 H CB 1.030 30.734 29.762 -0.097 0.000 1.421 153 H HN 0.428 nan 8.280 nan 0.000 0.464 154 A N 3.109 125.988 122.820 0.097 0.000 2.561 154 A HA -0.024 4.295 4.320 -0.002 0.000 0.234 154 A C 0.357 177.972 177.584 0.052 0.000 1.055 154 A CA 0.156 52.236 52.037 0.071 0.000 0.756 154 A CB -0.066 18.970 19.000 0.059 0.000 0.986 154 A HN 0.697 nan 8.150 nan 0.000 0.505 155 D N 1.460 121.889 120.400 0.048 0.000 2.461 155 D HA 0.491 5.130 4.640 -0.002 0.000 0.240 155 D C 0.987 177.306 176.300 0.031 0.000 1.094 155 D CA 1.074 55.090 54.000 0.027 0.000 0.868 155 D CB 0.437 41.260 40.800 0.038 0.000 1.062 155 D HN 1.171 nan 8.370 nan 0.000 0.530 156 G N 2.417 111.228 108.800 0.019 0.000 2.591 156 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.298 156 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.298 156 G C 0.910 175.825 174.900 0.025 0.000 1.195 156 G CA 0.786 45.898 45.100 0.019 0.000 0.989 156 G HN 1.213 nan 8.290 nan 0.000 0.551 157 V N -1.527 118.401 119.914 0.024 0.000 3.342 157 V HA 0.652 4.771 4.120 -0.002 0.000 0.322 157 V C 0.646 176.759 176.094 0.032 0.000 1.370 157 V CA 0.379 62.694 62.300 0.026 0.000 1.170 157 V CB 0.309 32.144 31.823 0.019 0.000 1.101 157 V HN 0.936 nan 8.190 nan 0.000 0.442 158 V N 2.139 122.076 119.914 0.039 0.000 2.398 158 V HA 0.917 5.036 4.120 -0.002 0.000 0.286 158 V C 1.013 177.150 176.094 0.071 0.000 1.026 158 V CA 0.529 62.857 62.300 0.046 0.000 0.868 158 V CB 0.230 32.078 31.823 0.040 0.000 0.982 158 V HN 0.939 nan 8.190 nan 0.000 0.443 159 G N 3.642 112.494 108.800 0.087 0.000 2.499 159 G HA2 0.423 4.381 3.960 -0.002 0.000 0.232 159 G HA3 0.423 4.381 3.960 -0.002 0.000 0.232 159 G C 0.340 175.304 174.900 0.107 0.000 1.251 159 G CA -0.276 44.899 45.100 0.125 0.000 0.917 159 G HN 2.518 nan 8.290 nan 0.000 0.580 160 G N -1.456 107.402 108.800 0.096 0.000 2.662 160 G HA2 0.273 4.232 3.960 -0.002 0.000 0.686 160 G HA3 0.273 4.232 3.960 -0.002 0.000 0.686 160 G C 0.585 175.535 174.900 0.084 0.000 1.271 160 G CA 0.743 45.882 45.100 0.065 0.000 0.816 160 G HN 1.541 nan 8.290 nan 0.000 0.608 161 K N 0.136 120.562 120.400 0.042 0.000 2.063 161 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 161 K C 2.484 179.179 176.600 0.158 0.000 1.048 161 K CA 1.900 58.224 56.287 0.062 0.000 0.928 161 K CB -0.245 32.275 32.500 0.033 0.000 0.713 161 K HN 0.523 nan 8.250 nan 0.000 0.442 162 K N 0.323 120.794 120.400 0.119 0.000 2.025 162 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 162 K C 2.176 178.855 176.600 0.131 0.000 1.049 162 K CA 1.475 57.830 56.287 0.113 0.000 0.933 162 K CB -0.070 32.477 32.500 0.078 0.000 0.714 162 K HN 0.265 nan 8.250 nan 0.000 0.438 163 E N 0.492 120.775 120.200 0.138 0.000 2.106 163 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 163 E C 1.859 178.571 176.600 0.187 0.000 0.984 163 E CA 0.733 57.215 56.400 0.136 0.000 0.806 163 E CB -0.065 29.707 29.700 0.119 0.000 0.750 163 E HN 0.230 nan 8.360 nan 0.000 0.458 164 F N 1.337 121.335 119.950 0.080 0.000 2.126 164 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 164 F C 2.235 178.092 175.800 0.095 0.000 1.096 164 F CA 2.028 60.092 58.000 0.107 0.000 1.255 164 F CB -0.514 38.528 39.000 0.071 0.000 0.997 164 F HN -0.037 nan 8.300 nan 0.000 0.479 165 T N 1.523 116.227 114.554 0.250 0.000 2.737 165 T HA -0.197 4.152 4.350 -0.002 0.000 0.265 165 T C 1.875 176.592 174.700 0.028 0.000 1.038 165 T CA 1.423 63.594 62.100 0.119 0.000 1.144 165 T CB -0.682 68.280 68.868 0.156 0.000 0.866 165 T HN 0.322 nan 8.240 nan 0.000 0.434 166 L N 0.961 122.219 121.223 0.058 0.000 2.021 166 L HA -0.061 4.278 4.340 -0.002 0.000 0.215 166 L C 1.857 178.751 176.870 0.039 0.000 1.074 166 L CA 1.873 56.741 54.840 0.047 0.000 0.760 166 L CB -0.549 41.546 42.059 0.060 0.000 0.889 166 L HN 0.262 nan 8.230 nan 0.000 0.433 167 L N -0.940 120.306 121.223 0.038 0.000 2.592 167 L HA 0.138 4.477 4.340 -0.002 0.000 0.227 167 L C 1.279 178.208 176.870 0.099 0.000 1.127 167 L CA -0.237 54.659 54.840 0.095 0.000 0.884 167 L CB -0.396 41.747 42.059 0.139 0.000 1.065 167 L HN 0.399 nan 8.230 nan 0.000 0.457 168 N N -0.557 118.092 118.700 -0.086 0.000 2.342 168 N HA 0.385 5.124 4.740 -0.002 0.000 0.128 168 N C -0.326 175.081 175.510 -0.172 0.000 1.745 168 N CA -0.431 52.510 53.050 -0.182 0.000 1.221 168 N CB 0.974 39.130 38.487 -0.552 0.000 1.349 168 N HN -0.063 nan 8.380 nan 0.000 0.294 169 K N 0.477 120.765 120.400 -0.187 0.000 2.399 169 K HA 0.396 4.715 4.320 -0.002 0.000 0.260 169 K C -0.565 176.040 176.600 0.008 0.000 1.049 169 K CA -0.673 55.570 56.287 -0.074 0.000 0.890 169 K CB 1.797 34.257 32.500 -0.067 0.000 1.430 169 K HN 0.452 nan 8.250 nan 0.000 0.459 170 S N -0.126 115.600 115.700 0.043 0.000 2.576 170 S HA 0.001 4.470 4.470 -0.002 0.000 0.272 170 S C 0.834 175.506 174.600 0.120 0.000 1.352 170 S CA -0.046 58.211 58.200 0.095 0.000 1.021 170 S CB 0.656 63.893 63.200 0.061 0.000 0.887 170 S HN 0.641 nan 8.310 nan 0.000 0.542 171 E N 0.706 120.998 120.200 0.153 0.000 2.085 171 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 171 E C 1.863 178.484 176.600 0.035 0.000 0.994 171 E CA 1.455 57.930 56.400 0.125 0.000 0.801 171 E CB -0.216 29.544 29.700 0.100 0.000 0.743 171 E HN 0.597 nan 8.360 nan 0.000 0.453 172 M N 0.469 120.080 119.600 0.019 0.000 2.229 172 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 172 M C 1.814 178.095 176.300 -0.031 0.000 1.063 172 M CA 1.370 56.659 55.300 -0.017 0.000 1.114 172 M CB -0.623 31.980 32.600 0.005 0.000 1.387 172 M HN 0.116 nan 8.290 nan 0.000 0.420 173 E N 0.285 120.480 120.200 -0.008 0.000 2.072 173 E HA -0.107 4.241 4.350 -0.002 0.000 0.191 173 E C 2.160 178.732 176.600 -0.048 0.000 0.985 173 E CA 0.869 57.260 56.400 -0.016 0.000 0.801 173 E CB -0.109 29.587 29.700 -0.007 0.000 0.750 173 E HN 0.422 nan 8.360 nan 0.000 0.452 174 L N 0.642 121.841 121.223 -0.040 0.000 2.131 174 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 174 L C 2.513 179.291 176.870 -0.153 0.000 1.092 174 L CA 0.357 55.157 54.840 -0.066 0.000 0.759 174 L CB -0.303 41.756 42.059 0.001 0.000 0.903 174 L HN 0.190 nan 8.230 nan 0.000 0.435 175 L N 0.223 121.324 121.223 -0.203 0.000 2.017 175 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 175 L C 2.683 179.181 176.870 -0.620 0.000 1.073 175 L CA 2.011 56.586 54.840 -0.442 0.000 0.745 175 L CB -0.665 41.137 42.059 -0.429 0.000 0.894 175 L HN 0.157 nan 8.230 nan 0.000 0.432 176 A N -0.729 121.894 122.820 -0.328 0.000 1.908 176 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 176 A C 1.988 179.463 177.584 -0.182 0.000 1.181 176 A CA 1.993 53.921 52.037 -0.182 0.000 0.627 176 A CB -0.931 18.124 19.000 0.090 0.000 0.818 176 A HN 0.543 nan 8.150 nan 0.000 0.445 177 D N 0.116 120.438 120.400 -0.130 0.000 2.123 177 D HA -0.100 4.539 4.640 -0.002 0.000 0.196 177 D C 2.204 178.402 176.300 -0.170 0.000 0.992 177 D CA 1.670 55.606 54.000 -0.107 0.000 0.833 177 D CB -0.494 40.252 40.800 -0.090 0.000 0.954 177 D HN 0.451 nan 8.370 nan 0.000 0.455 178 A N 0.193 122.873 122.820 -0.233 0.000 1.898 178 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 178 A C 2.011 179.519 177.584 -0.127 0.000 1.181 178 A CA 0.944 52.855 52.037 -0.210 0.000 0.620 178 A CB -0.892 17.971 19.000 -0.228 0.000 0.819 178 A HN 0.164 nan 8.150 nan 0.000 0.442 179 Y N 0.021 120.138 120.300 -0.304 0.000 2.165 179 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 179 Y C 2.454 178.166 175.900 -0.314 0.000 1.155 179 Y CA 1.414 59.273 58.100 -0.403 0.000 1.164 179 Y CB -1.006 36.970 38.460 -0.807 0.000 0.978 179 Y HN 0.522 nan 8.280 nan 0.000 0.513 180 E N 0.168 120.298 120.200 -0.117 0.000 2.058 180 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 180 E C 2.118 178.715 176.600 -0.004 0.000 0.997 180 E CA 1.725 58.153 56.400 0.047 0.000 0.801 180 E CB -0.418 29.335 29.700 0.089 0.000 0.746 180 E HN 0.446 nan 8.360 nan 0.000 0.450 181 M N -0.425 119.133 119.600 -0.071 0.000 2.159 181 M HA -0.067 4.412 4.480 -0.002 0.000 0.263 181 M C 1.993 178.252 176.300 -0.069 0.000 1.063 181 M CA 1.592 56.827 55.300 -0.108 0.000 1.110 181 M CB -0.097 32.365 32.600 -0.230 0.000 1.374 181 M HN 0.230 nan 8.290 nan 0.000 0.411 182 A N -0.373 122.419 122.820 -0.046 0.000 2.251 182 A HA 0.042 4.361 4.320 -0.002 0.000 0.209 182 A C 0.763 178.339 177.584 -0.013 0.000 1.187 182 A CA 0.225 52.246 52.037 -0.026 0.000 0.823 182 A CB -0.524 18.471 19.000 -0.008 0.000 0.846 182 A HN 0.637 nan 8.150 nan 0.000 0.486 183 N N -0.824 117.875 118.700 -0.002 0.000 2.740 183 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 183 N C -0.728 174.781 175.510 -0.002 0.000 1.062 183 N CA 0.763 53.820 53.050 0.011 0.000 0.704 183 N CB -1.847 36.642 38.487 0.004 0.000 0.968 183 N HN 0.551 nan 8.380 nan 0.000 0.547 184 I N 0.733 121.292 120.570 -0.018 0.000 2.359 184 I HA 0.262 4.431 4.170 -0.002 0.000 0.294 184 I C 0.884 176.989 176.117 -0.021 0.000 0.987 184 I CA -0.831 60.415 61.300 -0.089 0.000 1.225 184 I CB 1.122 38.978 38.000 -0.240 0.000 1.366 184 I HN -0.020 nan 8.210 nan 0.000 0.466 185 M N 6.730 126.319 119.600 -0.019 0.000 2.238 185 M HA 0.177 4.656 4.480 -0.002 0.000 0.350 185 M C -0.005 176.337 176.300 0.071 0.000 1.321 185 M CA 0.519 55.849 55.300 0.051 0.000 1.097 185 M CB -0.462 32.132 32.600 -0.010 0.000 1.713 185 M HN 0.642 nan 8.290 nan 0.000 0.455 186 H N 0.000 119.035 119.070 -0.059 0.000 2.539 186 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 186 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 186 H CB 0.000 29.852 29.762 0.151 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496